FMO DATABASE

FMODB ID: VQJV1

Calculation Name: 3BZB-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BZB

Chain ID: B

ChEMBL ID:

UniProt ID: D0VWS8

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2277852.122366
FMO2-HF: Nuclear repulsion	2200413.613907
FMO2-HF: Total energy	-77438.508459
FMO2-MP2: Total energy	-77665.599294

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:29:ARG)

Summations of interaction energy for fragment #1(B:29:ARG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-120.982	-118.076	20.848	-11.108	-12.645	-0.114

Interaction energy analysis for fragmet #1(B:29:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.904 / q_NPA : 0.935

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	31	GLU	-1	-0.856	-0.893	1.703	-107.849	-109.832	18.784	-8.195	-8.606	-0.091
4	B	32	ARG	1	0.912	0.941	4.163	30.123	30.231	0.000	-0.033	-0.075	0.000
5	B	33	TYR	0	-0.017	-0.055	7.947	-2.771	-2.771	0.000	0.000	0.000	0.000
6	B	34	GLN	0	0.022	0.043	10.692	0.662	0.662	0.000	0.000	0.000	0.000
7	B	35	SER	0	0.059	0.042	14.295	-0.514	-0.514	0.000	0.000	0.000	0.000
8	B	36	PRO	0	-0.031	-0.009	16.467	0.313	0.313	0.000	0.000	0.000	0.000
9	B	37	ALA	0	0.028	0.014	18.437	0.733	0.733	0.000	0.000	0.000	0.000
10	B	38	GLY	0	-0.013	-0.008	21.327	0.252	0.252	0.000	0.000	0.000	0.000
11	B	39	ALA	0	-0.037	-0.005	21.405	0.494	0.494	0.000	0.000	0.000	0.000
12	B	40	PRO	0	0.004	0.002	23.369	0.024	0.024	0.000	0.000	0.000	0.000
13	B	41	LEU	0	-0.008	0.019	20.545	0.268	0.268	0.000	0.000	0.000	0.000
14	B	42	GLN	0	-0.075	-0.058	20.924	-1.022	-1.022	0.000	0.000	0.000	0.000
15	B	43	CYS	0	-0.027	-0.015	18.089	0.099	0.099	0.000	0.000	0.000	0.000
16	B	44	SER	0	-0.020	-0.037	14.708	-0.319	-0.319	0.000	0.000	0.000	0.000
17	B	45	VAL	0	0.000	0.003	10.840	0.515	0.515	0.000	0.000	0.000	0.000
18	B	46	GLN	0	-0.030	-0.019	8.375	-1.849	-1.849	0.000	0.000	0.000	0.000
19	B	47	VAL	0	0.008	0.015	6.566	2.031	2.031	0.000	0.000	0.000	0.000
20	B	48	GLN	0	-0.032	-0.026	4.793	-6.698	-6.551	-0.001	-0.023	-0.122	0.000
21	B	49	THR	0	-0.034	-0.015	2.139	0.557	2.621	1.530	-1.383	-2.211	-0.003
22	B	50	THR	0	0.016	0.013	2.570	-11.003	-8.433	0.535	-1.474	-1.631	-0.020
23	B	62	SER	0	-0.030	-0.034	7.392	-0.269	-0.269	0.000	0.000	0.000	0.000
24	B	63	GLY	0	0.037	-0.003	9.024	2.036	2.036	0.000	0.000	0.000	0.000
25	B	64	ALA	0	0.016	0.004	9.717	1.532	1.532	0.000	0.000	0.000	0.000
26	B	65	ARG	1	0.816	0.890	5.310	42.163	42.163	0.000	0.000	0.000	0.000
27	B	66	ALA	0	0.067	0.039	11.064	1.577	1.577	0.000	0.000	0.000	0.000
28	B	67	LEU	0	-0.010	0.011	14.225	1.588	1.588	0.000	0.000	0.000	0.000
29	B	68	ALA	0	0.045	0.021	13.438	1.219	1.219	0.000	0.000	0.000	0.000
30	B	69	ASP	-1	-0.772	-0.882	14.064	-20.157	-20.157	0.000	0.000	0.000	0.000
31	B	70	THR	0	-0.090	-0.053	16.630	1.315	1.315	0.000	0.000	0.000	0.000
32	B	71	LEU	0	-0.015	-0.007	18.239	0.838	0.838	0.000	0.000	0.000	0.000
33	B	72	CYS	0	-0.046	-0.017	17.502	0.498	0.498	0.000	0.000	0.000	0.000
34	B	73	TRP	0	-0.023	-0.027	19.758	0.899	0.899	0.000	0.000	0.000	0.000
35	B	74	GLN	0	-0.073	-0.034	22.722	0.413	0.413	0.000	0.000	0.000	0.000
36	B	75	PRO	0	0.062	0.035	24.211	-0.057	-0.057	0.000	0.000	0.000	0.000
37	B	76	GLU	-1	-0.839	-0.927	25.422	-11.226	-11.226	0.000	0.000	0.000	0.000
38	B	77	LEU	0	-0.080	-0.031	23.268	0.238	0.238	0.000	0.000	0.000	0.000
39	B	78	ILE	0	-0.048	-0.026	22.173	0.007	0.007	0.000	0.000	0.000	0.000
40	B	79	ALA	0	0.011	0.025	26.427	0.113	0.113	0.000	0.000	0.000	0.000
41	B	80	GLY	0	-0.047	-0.025	28.383	0.353	0.353	0.000	0.000	0.000	0.000
42	B	81	LYS	1	0.803	0.905	28.591	10.435	10.435	0.000	0.000	0.000	0.000
43	B	82	THR	0	0.033	0.036	27.878	-0.518	-0.518	0.000	0.000	0.000	0.000
44	B	83	VAL	0	-0.011	-0.027	22.172	-0.018	-0.018	0.000	0.000	0.000	0.000
45	B	84	CYS	0	-0.057	-0.023	22.496	-0.062	-0.062	0.000	0.000	0.000	0.000
46	B	85	GLU	-1	-0.804	-0.883	14.863	-20.002	-20.002	0.000	0.000	0.000	0.000
47	B	86	LEU	0	-0.016	0.005	19.146	0.223	0.223	0.000	0.000	0.000	0.000
48	B	87	GLY	0	-0.006	-0.006	15.931	-0.489	-0.489	0.000	0.000	0.000	0.000
49	B	88	ALA	0	0.011	0.007	13.830	-1.290	-1.290	0.000	0.000	0.000	0.000
50	B	89	GLY	0	0.036	0.021	10.499	-1.734	-1.734	0.000	0.000	0.000	0.000
51	B	90	ALA	0	-0.030	-0.012	7.242	0.226	0.226	0.000	0.000	0.000	0.000
52	B	91	GLY	0	0.060	0.012	9.281	1.055	1.055	0.000	0.000	0.000	0.000
53	B	92	LEU	0	-0.039	-0.014	9.443	1.139	1.139	0.000	0.000	0.000	0.000
54	B	93	VAL	0	0.001	0.002	12.200	1.152	1.152	0.000	0.000	0.000	0.000
55	B	94	SER	0	0.021	-0.029	15.306	1.537	1.537	0.000	0.000	0.000	0.000
56	B	95	ILE	0	-0.049	-0.010	12.791	1.054	1.054	0.000	0.000	0.000	0.000
57	B	96	VAL	0	-0.008	-0.016	15.123	0.868	0.868	0.000	0.000	0.000	0.000
58	B	97	ALA	0	0.017	-0.005	17.731	0.901	0.901	0.000	0.000	0.000	0.000
59	B	98	PHE	0	-0.016	-0.014	20.076	0.802	0.802	0.000	0.000	0.000	0.000
60	B	99	LEU	0	-0.031	-0.019	17.453	0.602	0.602	0.000	0.000	0.000	0.000
61	B	100	ALA	0	-0.014	-0.001	21.485	0.466	0.466	0.000	0.000	0.000	0.000
62	B	101	GLY	0	-0.010	0.001	23.646	0.533	0.533	0.000	0.000	0.000	0.000
63	B	102	ALA	0	-0.005	0.009	24.377	0.489	0.489	0.000	0.000	0.000	0.000
64	B	103	ASP	-1	-0.942	-0.979	26.343	-10.268	-10.268	0.000	0.000	0.000	0.000
65	B	104	GLN	0	-0.057	-0.037	26.352	-0.074	-0.074	0.000	0.000	0.000	0.000
66	B	105	VAL	0	0.022	0.012	20.425	-0.135	-0.135	0.000	0.000	0.000	0.000
67	B	106	VAL	0	-0.008	-0.005	22.164	0.085	0.085	0.000	0.000	0.000	0.000
68	B	107	ALA	0	0.082	0.054	16.713	-0.192	-0.192	0.000	0.000	0.000	0.000
69	B	108	THR	0	-0.070	-0.062	18.526	0.679	0.679	0.000	0.000	0.000	0.000
70	B	109	ASP	-1	-0.783	-0.901	13.996	-21.276	-21.276	0.000	0.000	0.000	0.000
71	B	110	TYR	0	0.037	0.024	16.732	1.517	1.517	0.000	0.000	0.000	0.000
72	B	111	PRO	0	-0.041	-0.023	16.918	-0.416	-0.416	0.000	0.000	0.000	0.000
73	B	112	ASP	-1	-0.847	-0.927	12.916	-18.418	-18.418	0.000	0.000	0.000	0.000
74	B	113	PRO	0	-0.014	-0.004	14.924	-0.300	-0.300	0.000	0.000	0.000	0.000
75	B	114	GLU	-1	-0.862	-0.926	8.974	-19.593	-19.593	0.000	0.000	0.000	0.000
76	B	115	ILE	0	-0.028	-0.008	9.905	-1.541	-1.541	0.000	0.000	0.000	0.000
77	B	116	LEU	0	-0.027	-0.012	11.230	-0.145	-0.145	0.000	0.000	0.000	0.000
78	B	117	ASN	0	-0.012	-0.007	11.587	0.847	0.847	0.000	0.000	0.000	0.000
79	B	118	SER	0	-0.031	-0.023	7.477	-0.386	-0.386	0.000	0.000	0.000	0.000
80	B	119	LEU	0	-0.005	0.013	9.458	-0.045	-0.045	0.000	0.000	0.000	0.000
81	B	120	GLU	-1	-0.840	-0.913	11.796	-14.015	-14.015	0.000	0.000	0.000	0.000
82	B	121	SER	0	-0.020	-0.013	9.932	0.602	0.602	0.000	0.000	0.000	0.000
83	B	122	ASN	0	0.009	-0.004	7.791	0.321	0.321	0.000	0.000	0.000	0.000
84	B	123	ILE	0	-0.008	-0.009	11.613	0.486	0.486	0.000	0.000	0.000	0.000
85	B	124	ARG	1	0.811	0.880	14.888	16.118	16.118	0.000	0.000	0.000	0.000
86	B	125	GLU	-1	-0.948	-0.949	11.212	-20.119	-20.119	0.000	0.000	0.000	0.000
87	B	126	HIS	0	-0.046	-0.015	11.876	-0.190	-0.190	0.000	0.000	0.000	0.000
88	B	138	ARG	1	0.979	0.979	28.345	9.289	9.289	0.000	0.000	0.000	0.000
89	B	139	ALA	0	-0.022	-0.014	27.253	-0.142	-0.142	0.000	0.000	0.000	0.000
90	B	140	SER	0	0.031	0.025	21.740	-0.031	-0.031	0.000	0.000	0.000	0.000
91	B	141	PRO	0	-0.004	-0.006	19.261	0.319	0.319	0.000	0.000	0.000	0.000
92	B	142	LYS	1	0.897	0.956	20.501	11.209	11.209	0.000	0.000	0.000	0.000
93	B	143	VAL	0	0.035	0.025	16.076	-0.429	-0.429	0.000	0.000	0.000	0.000
94	B	144	VAL	0	-0.038	-0.030	19.115	0.726	0.726	0.000	0.000	0.000	0.000
95	B	145	PRO	0	0.003	-0.002	19.534	-0.429	-0.429	0.000	0.000	0.000	0.000
96	B	146	TYR	0	-0.051	-0.057	20.231	0.654	0.654	0.000	0.000	0.000	0.000
97	B	147	ARG	1	0.842	0.919	21.000	11.545	11.545	0.000	0.000	0.000	0.000
98	B	148	TRP	0	0.044	-0.001	16.972	0.686	0.686	0.000	0.000	0.000	0.000
99	B	149	GLY	0	-0.017	0.000	23.753	0.129	0.129	0.000	0.000	0.000	0.000
100	B	150	ASP	-1	-0.785	-0.862	26.697	-10.950	-10.950	0.000	0.000	0.000	0.000
101	B	151	SER	0	-0.006	0.001	28.595	0.020	0.020	0.000	0.000	0.000	0.000
102	B	152	PRO	0	0.038	0.009	28.093	-0.075	-0.075	0.000	0.000	0.000	0.000
103	B	153	ASP	-1	-0.814	-0.875	29.095	-9.115	-9.115	0.000	0.000	0.000	0.000
104	B	154	SER	0	0.016	0.005	26.577	0.147	0.147	0.000	0.000	0.000	0.000
105	B	155	LEU	0	0.056	0.024	24.271	0.060	0.060	0.000	0.000	0.000	0.000
106	B	156	GLN	0	-0.030	0.010	27.199	0.232	0.232	0.000	0.000	0.000	0.000
107	B	157	ARG	1	0.845	0.879	30.735	9.283	9.283	0.000	0.000	0.000	0.000
108	B	158	CYS	0	-0.071	-0.020	25.821	0.050	0.050	0.000	0.000	0.000	0.000
109	B	159	THR	0	-0.039	-0.044	26.010	-0.147	-0.147	0.000	0.000	0.000	0.000
110	B	160	GLY	0	0.005	0.021	28.754	0.106	0.106	0.000	0.000	0.000	0.000
111	B	161	LEU	0	-0.028	-0.006	28.887	0.233	0.233	0.000	0.000	0.000	0.000
112	B	162	GLN	0	-0.010	-0.013	31.170	-0.253	-0.253	0.000	0.000	0.000	0.000
113	B	163	ARG	1	0.850	0.927	30.589	9.341	9.341	0.000	0.000	0.000	0.000
114	B	164	PHE	0	0.030	0.021	26.960	0.100	0.100	0.000	0.000	0.000	0.000
115	B	165	GLN	0	-0.017	-0.017	29.020	-0.025	-0.025	0.000	0.000	0.000	0.000
116	B	166	VAL	0	0.004	0.009	23.614	0.049	0.049	0.000	0.000	0.000	0.000
117	B	167	VAL	0	-0.016	0.000	22.807	-0.136	-0.136	0.000	0.000	0.000	0.000
118	B	168	LEU	0	0.010	0.002	18.649	0.027	0.027	0.000	0.000	0.000	0.000
119	B	169	LEU	0	0.019	0.005	18.328	-0.172	-0.172	0.000	0.000	0.000	0.000
120	B	170	ALA	0	0.063	0.026	13.317	0.256	0.256	0.000	0.000	0.000	0.000
121	B	171	ASP	-1	-0.737	-0.863	10.932	-26.560	-26.560	0.000	0.000	0.000	0.000
122	B	172	LEU	0	-0.037	-0.008	14.059	0.154	0.154	0.000	0.000	0.000	0.000
123	B	173	LEU	0	-0.024	-0.004	16.594	0.704	0.704	0.000	0.000	0.000	0.000
124	B	174	SER	0	-0.024	0.004	14.506	0.802	0.802	0.000	0.000	0.000	0.000
125	B	175	PHE	0	0.026	0.010	16.702	0.168	0.168	0.000	0.000	0.000	0.000
126	B	176	HIS	0	0.045	-0.007	19.461	0.226	0.226	0.000	0.000	0.000	0.000
127	B	177	GLN	0	-0.006	0.008	23.028	0.614	0.614	0.000	0.000	0.000	0.000
128	B	178	ALA	0	-0.007	0.007	21.430	0.374	0.374	0.000	0.000	0.000	0.000
129	B	179	HIS	0	-0.051	-0.036	20.889	0.609	0.609	0.000	0.000	0.000	0.000
130	B	180	ASP	-1	-0.772	-0.871	24.794	-10.592	-10.592	0.000	0.000	0.000	0.000
131	B	181	ALA	0	0.023	0.022	24.419	0.189	0.189	0.000	0.000	0.000	0.000
132	B	182	LEU	0	0.001	0.026	20.214	0.199	0.199	0.000	0.000	0.000	0.000
133	B	183	LEU	0	0.007	0.008	24.436	0.142	0.142	0.000	0.000	0.000	0.000
134	B	184	ARG	1	0.795	0.858	27.731	10.948	10.948	0.000	0.000	0.000	0.000
135	B	185	SER	0	0.016	-0.011	25.018	0.175	0.175	0.000	0.000	0.000	0.000
136	B	186	VAL	0	0.008	0.007	25.132	0.184	0.184	0.000	0.000	0.000	0.000
137	B	187	LYS	1	0.784	0.880	27.528	9.685	9.685	0.000	0.000	0.000	0.000
138	B	188	MET	0	-0.056	-0.027	29.978	0.388	0.388	0.000	0.000	0.000	0.000
139	B	189	LEU	0	0.028	0.018	24.864	0.234	0.234	0.000	0.000	0.000	0.000
140	B	190	LEU	0	-0.014	0.012	28.305	0.044	0.044	0.000	0.000	0.000	0.000
141	B	191	ALA	0	0.010	-0.004	30.002	0.409	0.409	0.000	0.000	0.000	0.000
142	B	192	LEU	0	0.037	0.021	32.901	0.021	0.021	0.000	0.000	0.000	0.000
143	B	193	PRO	0	0.027	-0.006	36.224	0.087	0.087	0.000	0.000	0.000	0.000
144	B	194	ALA	0	-0.045	-0.023	37.984	0.128	0.128	0.000	0.000	0.000	0.000
145	B	195	ASN	0	-0.058	-0.020	37.292	0.241	0.241	0.000	0.000	0.000	0.000
146	B	196	ASP	-1	-0.706	-0.859	33.265	-9.526	-9.526	0.000	0.000	0.000	0.000
147	B	197	PRO	0	-0.047	-0.019	35.366	-0.203	-0.203	0.000	0.000	0.000	0.000
148	B	198	THR	0	-0.066	-0.027	32.428	-0.009	-0.009	0.000	0.000	0.000	0.000
149	B	199	ALA	0	-0.002	0.024	30.922	-0.310	-0.310	0.000	0.000	0.000	0.000
150	B	200	VAL	0	-0.051	-0.031	26.548	0.131	0.131	0.000	0.000	0.000	0.000
151	B	201	ALA	0	0.018	0.013	24.788	-0.224	-0.224	0.000	0.000	0.000	0.000
152	B	202	LEU	0	0.007	0.008	21.702	0.154	0.154	0.000	0.000	0.000	0.000
153	B	203	VAL	0	0.010	-0.001	19.970	-0.521	-0.521	0.000	0.000	0.000	0.000
154	B	204	THR	0	-0.037	-0.020	15.406	0.238	0.238	0.000	0.000	0.000	0.000
155	B	205	PHE	0	-0.014	-0.003	15.021	-0.714	-0.714	0.000	0.000	0.000	0.000
156	B	206	THR	0	-0.007	-0.012	10.374	0.187	0.187	0.000	0.000	0.000	0.000
157	B	207	HIS	0	-0.076	-0.041	13.515	0.195	0.195	0.000	0.000	0.000	0.000
158	B	208	HIS	0	0.040	0.022	10.513	0.463	0.463	0.000	0.000	0.000	0.000
159	B	209	ARG	1	0.805	0.876	15.744	15.586	15.586	0.000	0.000	0.000	0.000
160	B	210	PRO	0	-0.004	0.007	19.477	-0.162	-0.162	0.000	0.000	0.000	0.000
161	B	211	HIS	0	0.032	0.011	21.904	0.368	0.368	0.000	0.000	0.000	0.000
162	B	212	LEU	0	-0.037	-0.010	20.986	-0.362	-0.362	0.000	0.000	0.000	0.000
163	B	213	ALA	0	0.011	0.005	23.478	0.606	0.606	0.000	0.000	0.000	0.000
164	B	214	GLU	-1	-0.822	-0.904	25.290	-10.487	-10.487	0.000	0.000	0.000	0.000
165	B	215	ARG	0	0.023	0.026	22.213	-0.095	-0.095	0.000	0.000	0.000	0.000
166	B	216	ASP	-1	-0.729	-0.854	21.113	-14.684	-14.684	0.000	0.000	0.000	0.000
167	B	217	LEU	0	0.020	0.010	21.803	-0.390	-0.390	0.000	0.000	0.000	0.000
168	B	218	ALA	0	-0.035	-0.014	24.516	0.416	0.416	0.000	0.000	0.000	0.000
169	B	219	PHE	0	0.041	0.029	23.217	0.388	0.388	0.000	0.000	0.000	0.000
170	B	220	PHE	0	0.068	0.017	21.552	0.416	0.416	0.000	0.000	0.000	0.000
171	B	221	ARG	1	0.823	0.905	27.067	11.013	11.013	0.000	0.000	0.000	0.000
172	B	222	LEU	0	0.020	0.015	28.049	0.376	0.376	0.000	0.000	0.000	0.000
173	B	223	VAL	0	-0.035	-0.031	26.990	0.320	0.320	0.000	0.000	0.000	0.000
174	B	224	ASN	0	-0.020	-0.013	30.234	0.399	0.399	0.000	0.000	0.000	0.000
175	B	225	ALA	0	-0.029	0.004	32.925	0.325	0.325	0.000	0.000	0.000	0.000
176	B	226	ASP	-1	-0.792	-0.876	33.078	-9.032	-9.032	0.000	0.000	0.000	0.000
177	B	227	GLY	0	0.050	0.016	34.690	-0.120	-0.120	0.000	0.000	0.000	0.000
178	B	228	ALA	0	-0.070	-0.026	35.056	0.159	0.159	0.000	0.000	0.000	0.000
179	B	229	LEU	0	-0.043	-0.026	29.721	-0.030	-0.030	0.000	0.000	0.000	0.000
180	B	230	ILE	0	0.005	0.017	32.294	0.141	0.141	0.000	0.000	0.000	0.000
181	B	231	ALA	0	-0.013	-0.019	27.686	-0.354	-0.354	0.000	0.000	0.000	0.000
182	B	232	GLU	-1	-0.745	-0.820	28.280	-9.748	-9.748	0.000	0.000	0.000	0.000
183	B	233	PRO	0	0.012	0.000	25.840	-0.439	-0.439	0.000	0.000	0.000	0.000
184	B	234	TRP	0	-0.035	-0.009	20.571	0.290	0.290	0.000	0.000	0.000	0.000
185	B	235	LEU	0	0.022	0.004	22.712	0.283	0.283	0.000	0.000	0.000	0.000
186	B	236	SER	0	0.017	0.015	23.864	-0.186	-0.186	0.000	0.000	0.000	0.000
187	B	237	PRO	0	0.020	0.007	19.683	-0.403	-0.403	0.000	0.000	0.000	0.000
188	B	238	LEU	0	-0.011	0.010	16.469	0.417	0.417	0.000	0.000	0.000	0.000
189	B	239	GLN	0	0.030	0.002	16.296	-0.158	-0.158	0.000	0.000	0.000	0.000
190	B	240	MET	0	-0.005	0.024	11.449	-0.370	-0.370	0.000	0.000	0.000	0.000
191	B	256	GLN	0	-0.022	-0.018	14.681	0.573	0.573	0.000	0.000	0.000	0.000
192	B	257	VAL	0	-0.020	-0.019	12.545	-0.971	-0.971	0.000	0.000	0.000	0.000
193	B	258	HIS	0	0.001	0.000	15.606	1.166	1.166	0.000	0.000	0.000	0.000
194	B	259	ARG	1	0.895	0.922	18.445	14.278	14.278	0.000	0.000	0.000	0.000
195	B	260	TRP	0	0.015	0.001	20.939	0.900	0.900	0.000	0.000	0.000	0.000
196	B	261	ARG	1	0.853	0.910	23.146	10.318	10.318	0.000	0.000	0.000	0.000
197	B	262	LEU	0	0.001	0.003	24.974	0.294	0.294	0.000	0.000	0.000	0.000
198	B	263	ARG	1	0.858	0.904	28.036	9.449	9.449	0.000	0.000	0.000	0.000
199	B	264	TRP	0	-0.006	-0.004	31.384	0.177	0.177	0.000	0.000	0.000	0.000
200	B	265	ARG	1	0.935	0.978	34.799	8.323	8.323	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:29:ARG)